Crystallography Open Database

Information card for entry 7208506

7208505 << 7208506 >> 7208507

Preview

Coordinates	7208506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O2
Calculated formula	C13 H13 N3 O2
SMILES	O=N(=O)c1cc(NCc2ccccc2)c(N)cc1
Title of publication	Reduced Schiff-base assisted novel dihydrogenphosphate‒water polymer
Authors of publication	Dalapati, Sasanka; Alam, Md. Akhtarul; Jana, Sankar; Guchhait, Nikhil
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	6029
a	13.111 ± 0.0004 Å
b	5.9151 ± 0.0002 Å
c	16.309 ± 0.0005 Å
α	90°
β	110.012 ± 0.001°
γ	90°
Cell volume	1188.44 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180416 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/85.	7208506.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208506.cif
66477	2012-09-11	cif/ Adding structures of 7208505, 7208506, 7208507, 7208508 via cif-deposit CGI script.	7208506.cif